First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil

Polymorphism is a well-known phenomenon where a compound is able to form more than one crystalline form in the solid state. Compounds having this ability would display different stabilities for different forms, hence affecting its applicability. In this study, polymorphism on 26 symmetrically substi...

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Main Author:	Mohd Nabil, Nur Najwa Alyani
Format:	Thesis
Language:	English
Published:	2019
Subjects:	QD Chemistry Electronics
Online Access:	https://ir.uitm.edu.my/id/eprint/84327/1/84327.pdf
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id	my-uitm-ir.84327
record_format	uketd_dc
spelling	my-uitm-ir.843272024-02-21T04:32:24Z First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil 2019 Mohd Nabil, Nur Najwa Alyani QD Chemistry Electronics Polymorphism is a well-known phenomenon where a compound is able to form more than one crystalline form in the solid state. Compounds having this ability would display different stabilities for different forms, hence affecting its applicability. In this study, polymorphism on 26 symmetrically substituted thiourea derivatives, which possess rotational flexibility in the C-N bond, were carried out using theoretical investigations. To find the yet to be found possible stable configurations, exhaustive computations at the adequate level of theory B3 L YP / def2-TZVP were performed on the monomers and dimers of the compounds. Rotating the substituents along the C-N bond, starts from the existing stable configuration shows that energetically CT and TT configurations are equally preferable. 2019 Thesis https://ir.uitm.edu.my/id/eprint/84327/ https://ir.uitm.edu.my/id/eprint/84327/1/84327.pdf text en public masters Universiti Teknologi MARA (UiTM) Faculty of Applied Sciences Ang, Lee Sin
institution	Universiti Teknologi MARA
collection	UiTM Institutional Repository
language	English
advisor	Ang, Lee Sin
topic	QD Chemistry Electronics
spellingShingle	QD Chemistry Electronics Mohd Nabil, Nur Najwa Alyani First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
description	Polymorphism is a well-known phenomenon where a compound is able to form more than one crystalline form in the solid state. Compounds having this ability would display different stabilities for different forms, hence affecting its applicability. In this study, polymorphism on 26 symmetrically substituted thiourea derivatives, which possess rotational flexibility in the C-N bond, were carried out using theoretical investigations. To find the yet to be found possible stable configurations, exhaustive computations at the adequate level of theory B3 L YP / def2-TZVP were performed on the monomers and dimers of the compounds. Rotating the substituents along the C-N bond, starts from the existing stable configuration shows that energetically CT and TT configurations are equally preferable.
format	Thesis
qualification_level	Master's degree
author	Mohd Nabil, Nur Najwa Alyani
author_facet	Mohd Nabil, Nur Najwa Alyani
author_sort	Mohd Nabil, Nur Najwa Alyani
title	First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
title_short	First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
title_full	First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
title_fullStr	First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
title_full_unstemmed	First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil
title_sort	first principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / nur najwa alyani mohd nabil
granting_institution	Universiti Teknologi MARA (UiTM)
granting_department	Faculty of Applied Sciences
publishDate	2019
url	https://ir.uitm.edu.my/id/eprint/84327/1/84327.pdf
_version_	1794191994453491712

First principles investigation on the polymorphs of symmetrically substituted thiourea derivatives / Nur Najwa Alyani Mohd Nabil

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